CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105961_s0_p0 (6234)

Formula C₂₈H₂₅Cl₂N₃O₂

MW 506.43

InChIKey VQWKLAGSQRNMCB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 6.3349

PSA 52.65

MR 147.004

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.16677

PM7_Total_Energy_ev -5458.70139

PM7_Electronic_Energy_ev -50516.27533

PM7_Dipole_Debye 8.0436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 472.77

PM7_COSMO_Volue_cubic_ang 573.91

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.205996437054632

OPENEYE_Name 2-chloro-~{N}-[4-[(1~{R},2~{R},12~{S},13~{S})-6-chloro-2,10-diazatetracyclo[11.2.1.0^{2,12}.0^{4,9}]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccc(cc4CN5C6CCC(C6)C5C3)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)CN1[C@@H]3CC[C@H]([C@H]1CN2C(=O)c1ccc(cc1)NC(=O)c1ccccc1Cl)C3

InChI 1/C28H25Cl2N3O2/c29-20-8-12-25-19(13-20)15-32-22-11-7-18(14-22)26(32)16-33(25)28(35)17-5-9-21(10-6-17)31-27(34)23-3-1-2-4-24(23)30/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,31,34)/f/h31H

InChI_3D 1S/C28H25Cl2N3O2/c29-20-8-12-25-19(13-20)15-32-22-11-7-18(14-22)26(32)16-33(25)28(35)17-5-9-21(10-6-17)31-27(34)23-3-1-2-4-24(23)30/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,31,34)/t18-,22+,26+/m0/s1

AuxInfo 1/1/N:1,2,3,9,4,5,22,10,7,8,23,6,11,24,21,25,12,26,14,17,16,27,13,18,15,28,20,19,34,35,31,30,29,33,32/E:(5,6)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2;d6;;s4d5;d3;s11;s6d14;s7d8;s10d11;d9s13;s12;s13;s14;;s22;;;s22s24;s23s24;s25s26;s15s19s25;s21s27s28;s16s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;6.0904,7.4925,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;6.9579,7.99,0;6.0963,9.4925,0;4.3495,4.4976,0;.8675,1.5027,0;6.0992,10.4925,0;6.0874,6.4925,0;2.6054,3.4976,0;6.9608,8.99,0;0,2.0104,0;5.217,4.9951,0;1.735,2.0001,0;6.9667,10.9899,0;8.4996,13.9636,0;7.6321,13.4661,0;8.8314,12.3799,0;10.4211,14.9068,0;9.2408,13.2923,0;7.8372,12.4874,0;9.831,14.0995,0;5.2199,5.9951,0;7.8342,11.4874,0;1.7379,3.0001,0;6.0815,4.4925,0;2.5995,1.4976,0;7.8283,9.4874,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;5.6581,7.7438,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;7.3901,7.7387,0;5.6625,9.2438,0;6.718,11.4237,0;7.2154,10.5562,0;8.2069,14.369,0;8.8722,14.297,0;7.1561,13.313,0;7.4301,13.9235,0;9.3064,12.224,0;8.726,11.8912,0;10.0175,15.2019,0;10.8248,14.6117,0;9.6731,13.041,0;7.3397,12.4366,0;10.2346,13.8045,0;1.3057,3.2514,0;

Duplicates CHEMBL105961_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p0.sdf

Formula	C₂₈H₂₅Cl₂N₃O₂
MW	506.43
InChIKey	VQWKLAGSQRNMCB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	6.3349
PSA	52.65
MR	147.004
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.16677
PM7_Total_Energy_ev	-5458.70139
PM7_Electronic_Energy_ev	-50516.27533
PM7_Dipole_Debye	8.0436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	472.77
PM7_COSMO_Volue_cubic_ang	573.91
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.205996437054632
OPENEYE_Name	2-chloro-~{N}-[4-[(1~{R},2~{R},12~{S},13~{S})-6-chloro-2,10-diazatetracyclo[11.2.1.0^{2,12}.0^{4,9}]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccc(cc4CN5C6CCC(C6)C5C3)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)CN1[C@@H]3CC[C@H]([C@H]1CN2C(=O)c1ccc(cc1)NC(=O)c1ccccc1Cl)C3
InChI	1/C28H25Cl2N3O2/c29-20-8-12-25-19(13-20)15-32-22-11-7-18(14-22)26(32)16-33(25)28(35)17-5-9-21(10-6-17)31-27(34)23-3-1-2-4-24(23)30/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,31,34)/f/h31H
InChI_3D	1S/C28H25Cl2N3O2/c29-20-8-12-25-19(13-20)15-32-22-11-7-18(14-22)26(32)16-33(25)28(35)17-5-9-21(10-6-17)31-27(34)23-3-1-2-4-24(23)30/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,31,34)/t18-,22+,26+/m0/s1
AuxInfo	1/1/N:1,2,3,9,4,5,22,10,7,8,23,6,11,24,21,25,12,26,14,17,16,27,13,18,15,28,20,19,34,35,31,30,29,33,32/E:(5,6)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2;d6;;s4d5;d3;s11;s6d14;s7d8;s10d11;d9s13;s12;s13;s14;;s22;;;s22s24;s23s24;s25s26;s15s19s25;s21s27s28;s16s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;6.0904,7.4925,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;6.9579,7.99,0;6.0963,9.4925,0;4.3495,4.4976,0;.8675,1.5027,0;6.0992,10.4925,0;6.0874,6.4925,0;2.6054,3.4976,0;6.9608,8.99,0;0,2.0104,0;5.217,4.9951,0;1.735,2.0001,0;6.9667,10.9899,0;8.4996,13.9636,0;7.6321,13.4661,0;8.8314,12.3799,0;10.4211,14.9068,0;9.2408,13.2923,0;7.8372,12.4874,0;9.831,14.0995,0;5.2199,5.9951,0;7.8342,11.4874,0;1.7379,3.0001,0;6.0815,4.4925,0;2.5995,1.4976,0;7.8283,9.4874,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;5.6581,7.7438,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;7.3901,7.7387,0;5.6625,9.2438,0;6.718,11.4237,0;7.2154,10.5562,0;8.2069,14.369,0;8.8722,14.297,0;7.1561,13.313,0;7.4301,13.9235,0;9.3064,12.224,0;8.726,11.8912,0;10.0175,15.2019,0;10.8248,14.6117,0;9.6731,13.041,0;7.3397,12.4366,0;10.2346,13.8045,0;1.3057,3.2514,0;
Duplicates	CHEMBL105961_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p0.sdf